Package name: 1,2,4-trichlorooxanthrene

Package ID: 2756
Force-field: AMBER/GAFF | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:27
Modified at 2016-09-03 23:10:27

Abstract

The topology was generated using AmberTools15, following the protocol described at http://ambermd.org/tutorials/basic/tutorial4b/ with AM1-BCC charges, and subsequently converted into Gromacs format using ACPYPE.

Chemical structure
General view

 Detailed view

References

No citations associated with these parameters.

Reference validation values

These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).

Files and history

All deposited versions are available and can be downloaded individually. Higher version numbers are more recent. Files that changed between versions can be identified by differing SHA1 hash checksums.

Version 1 created at 2016-09-03

Score 1/5 "These parameters are not validated yet"

Computed validation values

grompp
preprocessor output "grompp-compatible"
Created at 2016-09-03 23:10:27 | Modified at 2016-10-29 12:16:47 | [download zip]
Type Description Hash (SHA1)
Topology xfer3-330.itp c2d7f155099b67674db74a2f350bd4730100d7a6
Topology xfer3-330.top 3bee5117c57c5bd18962c9ab7e4ab07b8d86215d
Structure xfer3-330.pdb d835547bb9b77880e429f4085cfc621bc6e4222a

Compound details
Ligand code UNL
Molecule identifier CAD6DE6C182C9F40
Displayed name 1,2,4-trichlorooxanthrene
Canonical IUPAC name 1,2,4-tris(chloranyl)dibenzo-p-dioxin
Formula C12H5Cl3O2
Molecular weight 287.53
Charge 0
Number of atoms 22
SMILES C2(=C1OC3=C(OC1=C(C(=C2)Cl)Cl)C=CC=C3)Cl
PubChem CID 38253
CAS RN 39227-58-2
Other names 1,2,4-trichlorooxanthrene • 39227-58-2 • 1,2,4-TRICHLORODIBENZO-P-DIOXIN • 1,2,4-Trichlorodibenzo-1,4-dioxin • 1,2,4-Trichlorodibenzo-para-dioxin • 1,2,4-Trichlorodibenzodioxin • Dibenzo(b,e)(1,4)dioxin, 1,2,4-trichloro- • Dibenzo-p-dioxin, 1,2,4-trichloro- • Dibenzo[b,e][1,4]dioxin, 1,2,4-trichloro-

License
Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source Antechamber/ACPYPE

Ligandbook is described in

Jan Domański, Oliver Beckstein, Bogdan I. Iorga; Ligandbook: an online repository for small and drug-like molecule force field parameters, Bioinformatics, Volume 33, Issue 11, 1 June 2017, Pages 1747–1749, https://doi.org/10.1093/bioinformatics/btx037

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